8-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 642867
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)C(c1cc(F)ccc1)N(C)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H25FN4O3/c1-4-24-18(27)21-17(26)19(24)8-10-23(11-9-19)16(25)15(22(2)3)13-6-5-7-14(20)12-13/h5-7,12,15H,4,8-11H2,1-3H3,(H,21,26,27)
• InChIKey: BJHPKWSVRNHGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(dimethylamino)(3-fluorophenyl)acetyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88208
• LogD (pH = 7.4): 0.4495669
• Log P: 0.582741
• 摩尔折射率: 98.4568 cm^3
• 极化性: 37.691154 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4